Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation

Christof Hättig, Arnim Hellweg, Andreas Köhn†
Forschungszentrum Karlsruhe, Institute of Nanotechnology, P.O. Box 3640, D-76021 Karlsruhe, Germany

Phys. Chem. Chem. Phys., 8, 1159-1169 (2006).
Received 31st October 2005, Accepted 9th January 2006
First published as an Advance Article on the web 31st January 2006

We present a parallel implementation of second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation (RI-MP2). The implementation is based oil a recent improved sequential implementation of RI-MP2 within the Turbomole program package and employs the message passing interface (MPI) standard for Communication between distributed memory nodes. The parallel implementation extends the applicability of canonical MP2 to considerably larger systems. Examples are presented for full geometry optimizations with up to 60 atoms and 3300 basis functions and MP2 energy calculations with more than 200 atoms and 7000 basis functions.

† Present address: Department of Chemistry, University of Århus, DK-8000 Århus C, Denmark

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